3-amino-5-bromo-6-thiomorpholin-4-yl-1,3-dihydroindol-2-one

C12H14BrN3OS — CID 79342791

IUPAC3-amino-5-bromo-6-thiomorpholin-4-yl-1,3-dihydroindol-2-one
SMILESNC1C(=O)Nc2cc(N3CCSCC3)c(Br)cc21
InChIInChI=1S/C12H14BrN3OS/c13-8-5-7-9(15-12(17)11(7)14)6-10(8)16-1-3-18-4-2-16/h5-6,11H,1-4,14H2,(H,15,17)
InChIKeyKKIBPGGJJNXECS-UHFFFAOYSA-N
MW328.24 g/mol
LogP1.95
Rot. Bonds1

About 3-amino-5-bromo-6-thiomorpholin-4-yl-1,3-dihydroindol-2-one

3-amino-5-bromo-6-thiomorpholin-4-yl-1,3-dihydroindol-2-one (PubChem CID 79342791) has the molecular formula C12H14BrN3OS and a molecular weight of 328.24 g/mol. Its IUPAC name is 3-amino-5-bromo-6-thiomorpholin-4-yl-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-amino-5-bromo-6-thiomorpholin-4-yl-1,3-dihydroindol-2-one
PubChem CID79342791
Molecular FormulaC12H14BrN3OS
Molecular Weight328.24 g/mol
Exact Mass327.00
IUPAC Name3-amino-5-bromo-6-thiomorpholin-4-yl-1,3-dihydroindol-2-one
SMILESNC1C(=O)Nc2cc(N3CCSCC3)c(Br)cc21
InChIInChI=1S/C12H14BrN3OS/c13-8-5-7-9(15-12(17)11(7)14)6-10(8)16-1-3-18-4-2-16/h5-6,11H,1-4,14H2,(H,15,17)
InChIKeyKKIBPGGJJNXECS-UHFFFAOYSA-N
XLogP1.95
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-5-bromo-6-(2-methyl-1,4-oxazepan-4-yl)-1,3-dihydroindol-2-one
CID 79344579
3-amino-5-bromo-6-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-dihydroindol-2-one
CID 79342105
3-amino-5-chloro-6-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-dihydroindol-2-one
CID 79349712
6-(azocan-1-yl)-5-bromo-3-(methylamino)-1,3-dihydroindol-2-one
CID 79344878
5-chloro-3-hydroxy-6-thiomorpholin-4-yl-1,3-dihydroindol-2-one
CID 79336135
3-amino-5-bromo-6-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-dihydroindol-2-one
CID 79341877
3-amino-5-bromo-6-methylsulfanyl-1,3-dihydroindol-2-one
CID 79342600
3-amino-5-chloro-6-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-dihydroindol-2-one
CID 81097444
5-bromo-3-(ethylamino)-6-piperidin-1-yl-1,3-dihydroindol-2-one
CID 79343706
5-bromo-3-hydroxy-6-(4-propylpiperazin-1-yl)-1,3-dihydroindol-2-one
CID 79343686
3-amino-5-bromo-6-propan-2-yloxy-1,3-dihydroindol-2-one
CID 79343739
5-bromo-6-morpholin-4-yl-3-(propylamino)-1,3-dihydroindol-2-one
CID 79345041

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-6-thiomorpholin-4-yl-1,3-dihydroindol-2-one?
The IUPAC name of 3-amino-5-bromo-6-thiomorpholin-4-yl-1,3-dihydroindol-2-one (CID 79342791) is 3-amino-5-bromo-6-thiomorpholin-4-yl-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-amino-5-bromo-6-thiomorpholin-4-yl-1,3-dihydroindol-2-one?
The canonical SMILES for 3-amino-5-bromo-6-thiomorpholin-4-yl-1,3-dihydroindol-2-one is NC1C(=O)Nc2cc(N3CCSCC3)c(Br)cc21.
What is the InChIKey of 3-amino-5-bromo-6-thiomorpholin-4-yl-1,3-dihydroindol-2-one?
The InChIKey is KKIBPGGJJNXECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3OS/c13-8-5-7-9(15-12(17)11(7)14)6-10(8)16-1-3-18-4-2-16/h5-6,11H,1-4,14H2,(H,15,17).
What are the key properties of 3-amino-5-bromo-6-thiomorpholin-4-yl-1,3-dihydroindol-2-one?
3-amino-5-bromo-6-thiomorpholin-4-yl-1,3-dihydroindol-2-one has a molecular weight of 328.24 g/mol, XLogP of 1.95, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-6-thiomorpholin-4-yl-1,3-dihydroindol-2-one is sourced from PubChem (CID 79342791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).